2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide

C14H19BrN2S — CID 114882090

IUPAC2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
SMILESCCCN(CC1CC1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H19BrN2S/c1-2-8-17(9-10-6-7-10)12-5-3-4-11(15)13(12)14(16)18/h3-5,10H,2,6-9H2,1H3,(H2,16,18)
InChIKeyZEBWBWPQRFTBIY-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.71
Rot. Bonds6

About 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide

2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide (PubChem CID 114882090) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
PubChem CID114882090
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
SMILESCCCN(CC1CC1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H19BrN2S/c1-2-8-17(9-10-6-7-10)12-5-3-4-11(15)13(12)14(16)18/h3-5,10H,2,6-9H2,1H3,(H2,16,18)
InChIKeyZEBWBWPQRFTBIY-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[piperidin-4-ylmethyl(propyl)amino]benzamide
CID 114884942
2-amino-3-[cyclopropylmethyl(propyl)amino]benzamide
CID 113332696
2-bromo-6-[propyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106619692
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
3-[cyclopropylmethyl(propyl)amino]pyrazine-2-carbothioamide
CID 55103092
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
2-(aminomethyl)-3-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 61445051
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide (CID 114882090) is 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide is CCCN(CC1CC1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide?
The InChIKey is ZEBWBWPQRFTBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-2-8-17(9-10-6-7-10)12-5-3-4-11(15)13(12)14(16)18/h3-5,10H,2,6-9H2,1H3,(H2,16,18).
What are the key properties of 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide?
2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide has a molecular weight of 327.29 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114882090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).